1-(cyclohexylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 555772
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c12c(nn(c1CCC(C2)N1CCCCC1)CC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-22-21(26)20-18-14-17(24-12-6-3-7-13-24)10-11-19(18)25(23-20)15-16-8-4-2-5-9-16/h16-17H,2-15H2,1H3,(H,22,26)
• InChIKey: IKHNVDHJWNGUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36309347
• LogD (pH = 7.4): 2.0781093
• Log P: 3.3642979
• 摩尔折射率: 117.3615 cm^3
• 极化性: 40.386047 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4